[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate

C19H21ClN2O5 — CID 8806776

IUPAC[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)c2cc(Cl)ccc2N)c1
InChIInChI=1S/C19H21ClN2O5/c1-11(14-9-13(25-2)5-7-17(14)26-3)22-18(23)10-27-19(24)15-8-12(20)4-6-16(15)21/h4-9,11H,10,21H2,1-3H3,(H,22,23)/t11-/m1/s1
InChIKeyKLXXPSSZIOSSSC-LLVKDONJSA-N
MW392.84 g/mol
LogP2.97
Rot. Bonds7

About [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate

[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate (PubChem CID 8806776) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
PubChem CID8806776
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)c2cc(Cl)ccc2N)c1
InChIInChI=1S/C19H21ClN2O5/c1-11(14-9-13(25-2)5-7-17(14)26-3)22-18(23)10-27-19(24)15-8-12(20)4-6-16(15)21/h4-9,11H,10,21H2,1-3H3,(H,22,23)/t11-/m1/s1
InChIKeyKLXXPSSZIOSSSC-LLVKDONJSA-N
XLogP2.97
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079210
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200265
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203471
5-chloro-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-methoxybenzamide
CID 39854287
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 9201621
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807923
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726595
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582011
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582016
2-(4-chloro-2-fluorophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 133230731

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The IUPAC name of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate (CID 8806776) is [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The canonical SMILES for [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate is COc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)c2cc(Cl)ccc2N)c1.
What is the InChIKey of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The InChIKey is KLXXPSSZIOSSSC-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-11(14-9-13(25-2)5-7-17(14)26-3)22-18(23)10-27-19(24)15-8-12(20)4-6-16(15)21/h4-9,11H,10,21H2,1-3H3,(H,22,23)/t11-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate has a molecular weight of 392.84 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate is sourced from PubChem (CID 8806776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).